BioLiP

PDB

BioLiP

PDB CCD ID:

8KR

Number of entries in BioLiP:

Chemical formula:

C14 H21 N3 O3

InChI:

InChI=1S/C14H21N3O3/c1-9(2)8-12(13(18)17-20)16-14(19)15-11-7-5-4-6-10(11)3/h4-7,9,12,20H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1

InChIKey:

YFYYARIPVYPKOB-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccccc1NC(=O)NC(CC(C)C)C(=O)NO
CACTVS 3.385	CC(C)C[CH](NC(=O)Nc1ccccc1C)C(=O)NO
CACTVS 3.385	CC(C)C[C@@H](NC(=O)Nc1ccccc1C)C(=O)NO
OpenEye OEToolkits 2.0.6	Cc1ccccc1NC(=O)N[C@H](CC(C)C)C(=O)NO

Name:

(2R)-4-methyl-2-[(2-methylphenyl)carbamoylamino]-N-oxidanyl-pentanamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).